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ALFAAESAR-ZINC02548130

 MMsINC code: MMs00023563
Type: Neutral
Formula: C10H11NOS
SMILES:   S=C=NC(C)c1ccc(OC)cc1
InChI:   InChI=1/C10H11NOS/c1-8(11-7-13)9-3-5-10(12-2)6-4-9/h3-6,8H,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.27 g/mol  logS: -2.8901  SlogP: 2.9545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142482  Sterimol/B1: 2.08239  Sterimol/B2: 3.77922  Sterimol/B3: 3.98583
  Sterimol/B4: 6.49235  Sterimol/L: 13.3848 
 
 Surface and Volume Properties
  Accessible surface: 412.42  Positive charged surface: 237.039  Negative charged surface: 175.381  Volume: 191.375
  Hydrophobic surface: 270.408  Hydrophilic surface: 142.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.